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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
13-Jan-2021
/Mo2-Substrate-Assited-Mech/Mo2-0wat H20+Mo-0W-Reactants
Sanchez-Gonzalez, Angel
ADF; 2018
Geometry optimization
BP86
TZP
-8.69676161; Eh
13-Jan-2021
/Mo2-Substrate-Assited-Mech/Mo2-2wat H2O+Mo-2W-Reactatns
Sanchez-Gonzalez, Angel
ADF; 2018
Geometry optimization
BP86
TZP
-9.77545246; Eh
13-Jan-2021
/Mo2-Substrate-Assited-Mech/Mo2-3wat H2O+Mo-3w-Products
Sanchez-Gonzalez, Angel
ADF; 2018
Geometry optimization
BP86
TZP
-10.31937623; Eh
13-Jan-2021
/Mo2-Substrate-Assited-Mech/Mo2-Isomer-4wat H2O+MoIsomer-4W-Reactants
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-10.87829570; Eh
13-Jan-2021
/W5-Substrate-Assisted-Mech W2O15-2NPP-H20-4wat-reactants
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-18.56113727; Eh
13-Jan-2021
/W5-Substrate-Assisted-Mech W2O15-2NPP-H2O-4wat-Int
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-18.49798131; Eh
13-Jan-2021
/W2-Substrate-Assisted-Mech/W2-3wat 3H2O+W2O8H4-pNPP-Reactants
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-10.47681385; Eh
13-Jan-2021
/W2-Substrate-Assisted-Mech/W2-2wat 2H2O+W2O8H4-pNPP-Products
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-9.91864576; Eh
13-Jan-2021
/W2-Substrate-Assisted-Mech/W2-Isomer-4wat H2O-W2Isomer-4wat-Products
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-11.03904467; Eh
13-Jan-2021
/No-Catalysis-Solvent-Assisted-Mech p-NphenPhos-Prod-SolvAs+4wat
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-7.43017123; Eh
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